# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.620000004768371*${_u_distance}
variable latticeconst_converted equal 3.620000004768371*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000000476837
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000330925 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Cu
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9281874599    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9281874599*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9281874599 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47437.928    47437.928    3411.9267    3411.9267 
    1000   -13843.677   -13843.677   -13990.497   -13990.497    284.03325    284.03325    48184.244    48184.244   -1207.9764   -1207.9764 
Loop time of 261.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.607 hours/ns, 3.826 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.92     | 260.92     | 260.92     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079438   | 0.079438   | 0.079438   |   0.0 |  0.03
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36661    | 0.36661    | 0.36661    |   0.0 |  0.14
Other   |            | 0.01982    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13843.677   -13843.677   -13990.497   -13990.497    284.03325    284.03325    48184.244    48184.244   -1207.9764   -1207.9764 
    2000   -13856.373   -13856.373   -14007.277   -14007.277    291.93415    291.93415    48065.775    48065.775    593.92795    593.92795 
Loop time of 267.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.273 hours/ns, 3.740 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 266.77     | 266.77     | 266.77     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059126   | 0.059126   | 0.059126   |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47672    | 0.47672    | 0.47672    |   0.0 |  0.18
Other   |            | 0.08007    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    263455 ave 263455 max 263455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  526910 ave 526910 max 526910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526910
Ave neighs/atom = 131.727
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13856.373   -13856.373   -14007.277   -14007.277    291.93415    291.93415    48065.775    48065.775    593.92795    593.92795 
    3000   -13850.734   -13850.734    -14004.13    -14004.13    296.75448    296.75448    48140.829    48140.829   -1260.4203   -1260.4203 
Loop time of 267.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.350 hours/ns, 3.736 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.1      | 267.1      | 267.1      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10898    | 0.10898    | 0.10898    |   0.0 |  0.04
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.41914    | 0.41914    | 0.41914    |   0.0 |  0.16
Other   |            | 0.02988    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264924 ave 264924 max 264924 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529848 ave 529848 max 529848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529848
Ave neighs/atom = 132.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13850.734   -13850.734    -14004.13    -14004.13    296.75448    296.75448    48140.829    48140.829   -1260.4203   -1260.4203 
    4000   -13855.963   -13855.963   -14004.222   -14004.222    286.81768    286.81768    48067.854    48067.854    778.23873    778.23873 
Loop time of 257.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.422 hours/ns, 3.889 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.67     | 256.67     | 256.67     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038797   | 0.038797   | 0.038797   |   0.0 |  0.02
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.39591    | 0.39591    | 0.39591    |   0.0 |  0.15
Other   |            | 0.01981    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264423 ave 264423 max 264423 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528846 ave 528846 max 528846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528846
Ave neighs/atom = 132.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13855.963   -13855.963   -14004.222   -14004.222    286.81768    286.81768    48067.854    48067.854    778.23873    778.23873 
    5000   -13848.849   -13848.849   -14003.421   -14003.421    299.02999    299.02999    48119.439    48119.439   -378.22615   -378.22615 
Loop time of 255.254 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.904 hours/ns, 3.918 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.76     | 254.76     | 254.76     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098877   | 0.098877   | 0.098877   |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35328    | 0.35328    | 0.35328    |   0.0 |  0.14
Other   |            | 0.04004    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264673 ave 264673 max 264673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529346 ave 529346 max 529346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529346
Ave neighs/atom = 132.337
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 296.46776143971, Press = 606.792205950671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13848.849   -13848.849   -14003.421   -14003.421    299.02999    299.02999    48119.439    48119.439   -378.22615   -378.22615 
    6000   -13856.989   -13856.989   -14010.177   -14010.177    296.35227    296.35227    48082.446    48082.446   -11.386777   -11.386777 
Loop time of 253.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.419 hours/ns, 3.945 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.11     | 253.11     | 253.11     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039163   | 0.039163   | 0.039163   |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32465    | 0.32465    | 0.32465    |   0.0 |  0.13
Other   |            | 0.04006    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264575 ave 264575 max 264575 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529150 ave 529150 max 529150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529150
Ave neighs/atom = 132.287
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.290894063037, Press = -16.754172102527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13856.989   -13856.989   -14010.177   -14010.177    296.35227    296.35227    48082.446    48082.446   -11.386777   -11.386777 
    7000   -13849.128   -13849.128   -14001.189   -14001.189    294.17152    294.17152    48110.127    48110.127   -38.692432   -38.692432 
Loop time of 259.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.087 hours/ns, 3.853 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.06     | 259.06     | 259.06     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058869   | 0.058869   | 0.058869   |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33192    | 0.33192    | 0.33192    |   0.0 |  0.13
Other   |            | 0.05993    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265200 ave 265200 max 265200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  530400 ave 530400 max 530400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530400
Ave neighs/atom = 132.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.276139046764, Press = 28.9912687134378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13849.128   -13849.128   -14001.189   -14001.189    294.17152    294.17152    48110.127    48110.127   -38.692432   -38.692432 
    8000   -13853.327   -13853.327   -14003.613   -14003.613     290.7388     290.7388    48097.636    48097.636    37.471466    37.471466 
Loop time of 255.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.949 hours/ns, 3.915 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.02     | 255.02     | 255.02     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088269   | 0.088269   | 0.088269   |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28449    | 0.28449    | 0.28449    |   0.0 |  0.11
Other   |            | 0.02013    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264579 ave 264579 max 264579 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529158 ave 529158 max 529158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529158
Ave neighs/atom = 132.29
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.189120449017, Press = -4.34581705706604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13853.327   -13853.327   -14003.613   -14003.613     290.7388     290.7388    48097.636    48097.636    37.471466    37.471466 
    9000   -13849.871   -13849.871   -14002.474   -14002.474    295.22155    295.22155    48078.018    48078.018    727.31785    727.31785 
Loop time of 256.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.213 hours/ns, 3.901 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.8      | 255.8      | 255.8      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099306   | 0.099306   | 0.099306   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40219    | 0.40219    | 0.40219    |   0.0 |  0.16
Other   |            | 0.06012    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264562 ave 264562 max 264562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529124 ave 529124 max 529124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529124
Ave neighs/atom = 132.281
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.394403175825, Press = 16.0027165045745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13849.871   -13849.871   -14002.474   -14002.474    295.22155    295.22155    48078.018    48078.018    727.31785    727.31785 
   10000   -13856.857   -13856.857    -14003.67    -14003.67    284.01923    284.01923    48139.025    48139.025    -1260.653    -1260.653 
Loop time of 257.326 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.479 hours/ns, 3.886 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.68     | 256.68     | 256.68     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098874   | 0.098874   | 0.098874   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42999    | 0.42999    | 0.42999    |   0.0 |  0.17
Other   |            | 0.1201     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264658 ave 264658 max 264658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529316 ave 529316 max 529316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529316
Ave neighs/atom = 132.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.126645066845, Press = -2.07821936367755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13856.857   -13856.857    -14003.67    -14003.67    284.01923    284.01923    48139.025    48139.025    -1260.653    -1260.653 
   11000    -13852.83    -13852.83   -14004.998   -14004.998    294.37981    294.37981    48051.897    48051.897    1234.2622    1234.2622 
Loop time of 266.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.916 hours/ns, 3.758 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.38     | 265.38     | 265.38     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099151   | 0.099151   | 0.099151   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58258    | 0.58258    | 0.58258    |   0.0 |  0.22
Other   |            | 0.04014    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264546 ave 264546 max 264546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529092 ave 529092 max 529092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529092
Ave neighs/atom = 132.273
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.069763203123, Press = 9.09731670934899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13852.83    -13852.83   -14004.998   -14004.998    294.37981    294.37981    48051.897    48051.897    1234.2622    1234.2622 
   12000   -13846.812   -13846.812   -13998.095   -13998.095    292.66695    292.66695     48166.95     48166.95   -1292.0918   -1292.0918 
Loop time of 284.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.304 ns/day, 79.027 hours/ns, 3.515 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 283.76     | 283.76     | 283.76     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099218   | 0.099218   | 0.099218   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.58172    | 0.58172    | 0.58172    |   0.0 |  0.20
Other   |            | 0.06006    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264802 ave 264802 max 264802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529604 ave 529604 max 529604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529604
Ave neighs/atom = 132.401
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.02841566595, Press = 1.03017463790244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13846.812   -13846.812   -13998.095   -13998.095    292.66695    292.66695     48166.95     48166.95   -1292.0918   -1292.0918 
   13000   -13854.844   -13854.844   -14005.245   -14005.245    290.96121    290.96121    48060.101    48060.101    905.57644    905.57644 
Loop time of 312.681 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.276 ns/day, 86.856 hours/ns, 3.198 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 312.08     | 312.08     | 312.08     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11901    | 0.11901    | 0.11901    |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40239    | 0.40239    | 0.40239    |   0.0 |  0.13
Other   |            | 0.07966    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264163 ave 264163 max 264163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528326 ave 528326 max 528326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528326
Ave neighs/atom = 132.082
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.200575504183, Press = 3.91096556406279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13854.844   -13854.844   -14005.245   -14005.245    290.96121    290.96121    48060.101    48060.101    905.57644    905.57644 
   14000   -13852.621   -13852.621   -14003.769   -14003.769     292.4063     292.4063    48127.752    48127.752   -799.07124   -799.07124 
Loop time of 318.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.272 ns/day, 88.397 hours/ns, 3.142 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.53     | 317.53     | 317.53     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1589     | 0.1589     | 0.1589     |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48066    | 0.48066    | 0.48066    |   0.0 |  0.15
Other   |            | 0.05988    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264904 ave 264904 max 264904 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529808 ave 529808 max 529808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529808
Ave neighs/atom = 132.452
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.218587031218, Press = 2.67473078499173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13852.621   -13852.621   -14003.769   -14003.769     292.4063     292.4063    48127.752    48127.752   -799.07124   -799.07124 
   15000   -13858.127   -13858.127   -14006.908   -14006.908    287.82755    287.82755    48056.193    48056.193    825.32291    825.32291 
Loop time of 306.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.282 ns/day, 85.193 hours/ns, 3.261 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 306.09     | 306.09     | 306.09     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11891    | 0.11891    | 0.11891    |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44024    | 0.44024    | 0.44024    |   0.0 |  0.14
Other   |            | 0.0399     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264571 ave 264571 max 264571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529142 ave 529142 max 529142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529142
Ave neighs/atom = 132.286
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.009982756233, Press = 3.79769060719094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13858.127   -13858.127   -14006.908   -14006.908    287.82755    287.82755    48056.193    48056.193    825.32291    825.32291 
   16000   -13851.309   -13851.309    -14002.41    -14002.41    292.31401    292.31401    48113.388    48113.388   -258.27086   -258.27086 
Loop time of 315.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.274 ns/day, 87.645 hours/ns, 3.169 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.82     | 314.82     | 314.82     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1203     | 0.1203     | 0.1203     |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55853    | 0.55853    | 0.55853    |   0.0 |  0.18
Other   |            | 0.01988    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264936 ave 264936 max 264936 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529872 ave 529872 max 529872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529872
Ave neighs/atom = 132.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.865138886181, Press = 1.65195769340857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13851.309   -13851.309    -14002.41    -14002.41    292.31401    292.31401    48113.388    48113.388   -258.27086   -258.27086 
   17000   -13853.105   -13853.105   -14005.884   -14005.884    295.56245    295.56245    48077.978    48077.978    384.98535    384.98535 
Loop time of 303.077 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.285 ns/day, 84.188 hours/ns, 3.299 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.23     | 302.23     | 302.23     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18946    | 0.18946    | 0.18946    |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.61777    | 0.61777    | 0.61777    |   0.0 |  0.20
Other   |            | 0.04024    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264642 ave 264642 max 264642 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529284 ave 529284 max 529284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529284
Ave neighs/atom = 132.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.832169144967, Press = 2.60289186544478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13853.105   -13853.105   -14005.884   -14005.884    295.56245    295.56245    48077.978    48077.978    384.98535    384.98535 
   18000   -13853.588   -13853.588   -14004.682   -14004.682    292.30104    292.30104    48105.568    48105.568   -267.48429   -267.48429 
Loop time of 296.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.291 ns/day, 82.435 hours/ns, 3.370 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.3      | 296.3      | 296.3      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059089   | 0.059089   | 0.059089   |   0.0 |  0.02
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37065    | 0.37065    | 0.37065    |   0.0 |  0.12
Other   |            | 0.03988    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264660 ave 264660 max 264660 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529320 ave 529320 max 529320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529320
Ave neighs/atom = 132.33
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.002545456658, Press = 2.24214772609251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13853.588   -13853.588   -14004.682   -14004.682    292.30104    292.30104    48105.568    48105.568   -267.48429   -267.48429 
   19000   -13848.343   -13848.343   -14004.581   -14004.581    302.25369    302.25369     48101.68     48101.68    32.167421    32.167421 
Loop time of 303.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.285 ns/day, 84.173 hours/ns, 3.300 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.5      | 302.5      | 302.5      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11918    | 0.11918    | 0.11918    |   0.0 |  0.04
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.38045    | 0.38045    | 0.38045    |   0.0 |  0.13
Other   |            | 0.02001    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264724 ave 264724 max 264724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529448 ave 529448 max 529448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529448
Ave neighs/atom = 132.362
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.075472159954, Press = 1.62978855426581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13848.343   -13848.343   -14004.581   -14004.581    302.25369    302.25369     48101.68     48101.68    32.167421    32.167421 
   20000   -13853.038   -13853.038   -14003.329   -14003.329    290.74709    290.74709    48095.728    48095.728    52.583433    52.583433 
Loop time of 299.318 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.289 ns/day, 83.144 hours/ns, 3.341 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 298.68     | 298.68     | 298.68     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10888    | 0.10888    | 0.10888    |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48386    | 0.48386    | 0.48386    |   0.0 |  0.16
Other   |            | 0.04       |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264793 ave 264793 max 264793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529586 ave 529586 max 529586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529586
Ave neighs/atom = 132.397
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.13316151162, Press = 2.00295916603998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13853.038   -13853.038   -14003.329   -14003.329    290.74709    290.74709    48095.728    48095.728    52.583433    52.583433 
   21000   -13849.071   -13849.071   -14004.904   -14004.904       301.47       301.47    48114.205    48114.205   -350.18904   -350.18904 
Loop time of 278.306 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.310 ns/day, 77.307 hours/ns, 3.593 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 277.78     | 277.78     | 277.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10639    | 0.10639    | 0.10639    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40195    | 0.40195    | 0.40195    |   0.0 |  0.14
Other   |            | 0.01957    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264539 ave 264539 max 264539 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529078 ave 529078 max 529078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529078
Ave neighs/atom = 132.269
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.185043657701, Press = 0.714366440671132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13849.071   -13849.071   -14004.904   -14004.904       301.47       301.47    48114.205    48114.205   -350.18904   -350.18904 
   22000     -13852.7     -13852.7   -14004.476   -14004.476    293.62176    293.62176    48096.846    48096.846    2.6807438    2.6807438 
Loop time of 266.498 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.027 hours/ns, 3.752 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.85     | 265.85     | 265.85     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097492   | 0.097492   | 0.097492   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41659    | 0.41659    | 0.41659    |   0.0 |  0.16
Other   |            | 0.13       |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264695 ave 264695 max 264695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529390 ave 529390 max 529390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529390
Ave neighs/atom = 132.347
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.307615756122, Press = 1.38982187561256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -13852.7     -13852.7   -14004.476   -14004.476    293.62176    293.62176    48096.846    48096.846    2.6807438    2.6807438 
   23000   -13851.714   -13851.714   -14006.723   -14006.723    299.87627    299.87627    48114.105    48114.105   -566.50674   -566.50674 
Loop time of 256.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.378 hours/ns, 3.892 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.44     | 256.44     | 256.44     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078657   | 0.078657   | 0.078657   |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35007    | 0.35007    | 0.35007    |   0.0 |  0.14
Other   |            | 0.08977    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264530 ave 264530 max 264530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529060 ave 529060 max 529060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529060
Ave neighs/atom = 132.265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.297329979063, Press = 0.824907767354709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13851.714   -13851.714   -14006.723   -14006.723    299.87627    299.87627    48114.105    48114.105   -566.50674   -566.50674 
   24000   -13851.472   -13851.472   -14002.888   -14002.888    292.92418    292.92418    48093.661    48093.661    261.84481    261.84481 
Loop time of 250.356 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.345 ns/day, 69.543 hours/ns, 3.994 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.72     | 249.72     | 249.72     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1191     | 0.1191     | 0.1191     |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47795    | 0.47795    | 0.47795    |   0.0 |  0.19
Other   |            | 0.03992    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264729 ave 264729 max 264729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529458 ave 529458 max 529458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529458
Ave neighs/atom = 132.364
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.288601147601, Press = 1.87369971587201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13851.472   -13851.472   -14002.888   -14002.888    292.92418    292.92418    48093.661    48093.661    261.84481    261.84481 
   25000   -13856.094   -13856.094   -14003.021   -14003.021    284.24009    284.24009    48106.213    48106.213   -199.10409   -199.10409 
Loop time of 247.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.350 ns/day, 68.650 hours/ns, 4.046 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.55     | 246.55     | 246.55     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079222   | 0.079222   | 0.079222   |   0.0 |  0.03
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.49093    | 0.49093    | 0.49093    |   0.0 |  0.20
Other   |            | 0.01984    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264457 ave 264457 max 264457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528914 ave 528914 max 528914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528914
Ave neighs/atom = 132.228
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.202231408003, Press = -0.546113002016697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13856.094   -13856.094   -14003.021   -14003.021    284.24009    284.24009    48106.213    48106.213   -199.10409   -199.10409 
   26000   -13851.793   -13851.793   -14005.565   -14005.565    297.48084    297.48084    48049.141    48049.141    1289.9459    1289.9459 
Loop time of 250.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.345 ns/day, 69.665 hours/ns, 3.987 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.27     | 250.27     | 250.27     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079811   | 0.079811   | 0.079811   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4021     | 0.4021     | 0.4021     |   0.0 |  0.16
Other   |            | 0.04001    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264504 ave 264504 max 264504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529008 ave 529008 max 529008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529008
Ave neighs/atom = 132.252
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.168658898652, Press = 2.77324711522672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13851.793   -13851.793   -14005.565   -14005.565    297.48084    297.48084    48049.141    48049.141    1289.9459    1289.9459 
   27000    -13854.52    -13854.52   -14004.483   -14004.483    290.11304    290.11304    48175.042    48175.042   -2211.4977   -2211.4977 
Loop time of 226.943 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 63.040 hours/ns, 4.406 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.46     | 226.46     | 226.46     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079079   | 0.079079   | 0.079079   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38165    | 0.38165    | 0.38165    |   0.0 |  0.17
Other   |            | 0.01997    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264786 ave 264786 max 264786 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529572 ave 529572 max 529572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529572
Ave neighs/atom = 132.393
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.082783379095, Press = -0.279471728298362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13854.52    -13854.52   -14004.483   -14004.483    290.11304    290.11304    48175.042    48175.042   -2211.4977   -2211.4977 
   28000   -13854.621   -13854.621   -14005.497   -14005.497    291.87823    291.87823    48053.516    48053.516    1133.8317    1133.8317 
Loop time of 232.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.372 ns/day, 64.562 hours/ns, 4.303 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.83     | 231.83     | 231.83     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12905    | 0.12905    | 0.12905    |   0.0 |  0.06
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.43897    | 0.43897    | 0.43897    |   0.0 |  0.19
Other   |            | 0.02008    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264302 ave 264302 max 264302 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528604 ave 528604 max 528604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528604
Ave neighs/atom = 132.151
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.065666263199, Press = 1.28784591950106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13854.621   -13854.621   -14005.497   -14005.497    291.87823    291.87823    48053.516    48053.516    1133.8317    1133.8317 
   29000   -13852.975   -13852.975   -14002.252   -14002.252    288.78642    288.78642    48099.101    48099.101   -1.4946508   -1.4946508 
Loop time of 206.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.450 hours/ns, 4.835 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.44     | 206.44     | 206.44     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05898    | 0.05898    | 0.05898    |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30176    | 0.30176    | 0.30176    |   0.0 |  0.15
Other   |            | 0.01995    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264893 ave 264893 max 264893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529786 ave 529786 max 529786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529786
Ave neighs/atom = 132.446
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.06431294001, Press = 0.74788744631468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13852.975   -13852.975   -14002.252   -14002.252    288.78642    288.78642    48099.101    48099.101   -1.4946508   -1.4946508 
   30000   -13853.066   -13853.066   -14005.382   -14005.382    294.66522    294.66522    48089.845    48089.845    151.86033    151.86033 
Loop time of 256.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.332 hours/ns, 3.894 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.4      | 256.4      | 256.4      |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088603   | 0.088603   | 0.088603   |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26195    | 0.26195    | 0.26195    |   0.0 |  0.10
Other   |            | 0.0399     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264428 ave 264428 max 264428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528856 ave 528856 max 528856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528856
Ave neighs/atom = 132.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.092527842823, Press = 0.880171623327612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13853.066   -13853.066   -14005.382   -14005.382    294.66522    294.66522    48089.845    48089.845    151.86033    151.86033 
   31000   -13851.684   -13851.684   -14003.679   -14003.679    294.04342    294.04342    48096.345    48096.345    52.120005    52.120005 
Loop time of 272.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.317 ns/day, 75.702 hours/ns, 3.669 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.94     | 271.94     | 271.94     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15074    | 0.15074    | 0.15074    |   0.0 |  0.06
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40014    | 0.40014    | 0.40014    |   0.0 |  0.15
Other   |            | 0.03998    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264630 ave 264630 max 264630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529260 ave 529260 max 529260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529260
Ave neighs/atom = 132.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.064435860449, Press = 0.905409528059714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13851.684   -13851.684   -14003.679   -14003.679    294.04342    294.04342    48096.345    48096.345    52.120005    52.120005 
   32000    -13849.39    -13849.39   -14001.903   -14001.903    295.04714    295.04714    48130.345    48130.345   -628.10166   -628.10166 
Loop time of 235.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.534 hours/ns, 4.239 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.5      | 235.5      | 235.5      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13407    | 0.13407    | 0.13407    |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27409    | 0.27409    | 0.27409    |   0.0 |  0.12
Other   |            | 0.01968    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264500 ave 264500 max 264500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  529000 ave 529000 max 529000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529000
Ave neighs/atom = 132.25
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48097.6062963583

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0